5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C21H22N2O4 — CID 661717

IUPAC5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCC1C2C(=O)N(c3ccccc3OC)C(=O)C2ON1c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-3-9-16-18-19(27-23(16)14-10-5-4-6-11-14)21(25)22(20(18)24)15-12-7-8-13-17(15)26-2/h4-8,10-13,16,18-19H,3,9H2,1-2H3
InChIKeyHUDWMABWHZFEIK-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.17
Rot. Bonds5

About 5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 661717) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID661717
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCC1C2C(=O)N(c3ccccc3OC)C(=O)C2ON1c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-3-9-16-18-19(27-23(16)14-10-5-4-6-11-14)21(25)22(20(18)24)15-12-7-8-13-17(15)26-2/h4-8,10-13,16,18-19H,3,9H2,1-2H3
InChIKeyHUDWMABWHZFEIK-UHFFFAOYSA-N
XLogP3.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11418453
5-benzyl-3-(4-methoxyphenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione
CID 2802737
F1065-0384
CID 2873970
4-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 44399240
Pyrrolo[3,4-d]isoxazole-4,6-dione, 5-(2-ethoxyphenyl)-2-phenyl-3-propyltetrahydro-
CID 4335381
3-(2-methoxyphenyl)-2,5-diphenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione
CID 663134
3-(2-ethoxyphenyl)-2,5-diphenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione
CID 663748
5-(4-Methoxy-phenyl)-2-phenyl-3-propyl-tetrahydro-pyrrolo[3,4-d]isoxazole-4,6-dione
CID 3737884
2-phenyl-5-(4-propoxyphenyl)-3-propyldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione
CID 3823933
(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11958789
(3S,3aS,6aR)-3-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 71521594
5-(4-ethoxyphenyl)-2-methyl-3-(4-nitrophenyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione
CID 2873542

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 661717) is 5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCC1C2C(=O)N(c3ccccc3OC)C(=O)C2ON1c1ccccc1.
What is the InChIKey of 5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is HUDWMABWHZFEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-9-16-18-19(27-23(16)14-10-5-4-6-11-14)21(25)22(20(18)24)15-12-7-8-13-17(15)26-2/h4-8,10-13,16,18-19H,3,9H2,1-2H3.
What are the key properties of 5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 366.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 661717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).